3-{[(3-hydroxypropyl)(propan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 792200
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)N(C(C)C)CCCO)C
• Canonical SMILES: OCCCN(C(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C)C(C)C
• InChI: InChI=1S/C20H31N3O4/c1-14(2)23(9-6-10-24)19(25)12-16-13-27-18-8-7-15(20(26)21(3)4)11-17(18)22(16)5/h7-8,11,14,16,24H,6,9-10,12-13H2,1-5H3
• InChIKey: NCXGYYCTMPTIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3-hydroxypropyl)(propan-2-yl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 3-{[(3-hydroxypropyl)(isopropyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• 别名: 3-{2-[(3-hydroxypropyl)(isopropyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6084973
• LogD (pH = 7.4): 0.6084992
• Log P: 0.6084992
• 摩尔折射率: 106.2475 cm^3
• 极化性: 40.040676 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.24
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7